4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene

C15H13BrClFO — CID 82878606

IUPAC4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene
SMILESCOc1ccc(C(Br)c2ccc(F)c(Cl)c2)cc1C
InChIInChI=1S/C15H13BrClFO/c1-9-7-10(4-6-14(9)19-2)15(16)11-3-5-13(18)12(17)8-11/h3-8,15H,1-2H3
InChIKeyZWUWIQAHDMLSEV-UHFFFAOYSA-N
MW343.62 g/mol
LogP5.28
Rot. Bonds3

About 4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene

4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene (PubChem CID 82878606) has the molecular formula C15H13BrClFO and a molecular weight of 343.62 g/mol. Its IUPAC name is 4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene.

Molecular Properties

Compound Name4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene
PubChem CID82878606
Molecular FormulaC15H13BrClFO
Molecular Weight343.62 g/mol
Exact Mass341.98
IUPAC Name4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene
SMILESCOc1ccc(C(Br)c2ccc(F)c(Cl)c2)cc1C
InChIInChI=1S/C15H13BrClFO/c1-9-7-10(4-6-14(9)19-2)15(16)11-3-5-13(18)12(17)8-11/h3-8,15H,1-2H3
InChIKeyZWUWIQAHDMLSEV-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.62
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[bromo-(4-methoxy-3-methylphenyl)methyl]-2-fluorobenzene
CID 63442700
1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene
CID 63442839
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1,2-dimethoxybenzene
CID 63439339
1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene
CID 63439016
4-[bromo-(4-chlorophenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81285176
2-[bromo-(3-chloro-4-methylphenyl)methyl]-4-chloro-1-methoxybenzene
CID 104546555
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747074
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447907
2-chloro-4-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-1-fluorobenzene
CID 82879437
4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439681
(3-chloro-4-methoxyphenyl)-(4-fluoro-3-methylphenyl)methanamine
CID 55164032
4-bromo-2-[bromo-(4-methoxy-3-methylphenyl)methyl]-1-chlorobenzene
CID 63442964

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene?
The IUPAC name of 4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene (CID 82878606) is 4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene.
What is the SMILES notation for 4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene?
The canonical SMILES for 4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene is COc1ccc(C(Br)c2ccc(F)c(Cl)c2)cc1C.
What is the InChIKey of 4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene?
The InChIKey is ZWUWIQAHDMLSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFO/c1-9-7-10(4-6-14(9)19-2)15(16)11-3-5-13(18)12(17)8-11/h3-8,15H,1-2H3.
What are the key properties of 4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene?
4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene has a molecular weight of 343.62 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene is sourced from PubChem (CID 82878606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).